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IBS-ZINC05245553

 MMsINC code: MMs01933848
Type: Ionized
Formula: C19H15N2O5-
SMILES:   Oc1ccccc1C1NC(C2C1C(=O)N(C2=O)c1ccccc1)C(=O)[O-]
InChI:   InChI=1/C19H16N2O5/c22-12-9-5-4-8-11(12)15-13-14(16(20-15)19(25)26)18(24)21(17(13)23)10-6-2-1-3-7-10/h1-9,13-16,20,22H,(H,25,26)/p-1/t13-,14-,15-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.338 g/mol  logS: -3.10811  SlogP: 0.0563  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133453  Sterimol/B1: 3.6413  Sterimol/B2: 4.05163  Sterimol/B3: 4.32477
  Sterimol/B4: 7.86742  Sterimol/L: 13.9803 
 
 Surface and Volume Properties
  Accessible surface: 546.75  Positive charged surface: 273.733  Negative charged surface: 273.017  Volume: 309.625
  Hydrophobic surface: 378.137  Hydrophilic surface: 168.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01933847
IBS-ZINC05245553